QTNANO - Structural Investigation of Protic Ionic Liquid Electrolytes with Sodium Salt Using Polarizable Force Fields - Journal of Molecular Liquids 428 (2025) 127496

This repository contains the primary LAMMPS and FFTOOLS input and output files used in the molecular dynamics simulations, including the force field parameters, molecular dynamics protocols, and the equilibrated box structure. It also includes ORCA input and output files related to the dihedrall parameters fitting, as well as the raw metadata used for the figures in the associated manuscript "Structural Investigation of Protic Ionic Liquid Electrolytes with Sodium Salt Using Polarizable Force Fields" (DOI:10.1016/j.molliq.2025.127496). All files and the overall organization of the repository were prepared by Dr. Tuanan C. Lourenço ([e-mail]).

本存储库包含用于分子动力学模拟的核心LAMMPS与FFTOOLS输入输出文件，涵盖力场参数、分子动力学模拟方案及平衡盒状模拟体系结构。本存储库还包含与二面角参数拟合相关的ORCA输入输出文件，以及关联研究手稿《使用可极化力场探究含钠盐的质子型离子液体电解质的结构》（DOI:10.1016/j.molliq.2025.127496）中配图所用的原始元数据。本存储库的全部文件及整体架构均由图安南·C·洛伦索博士（邮箱：[e-mail]）整理完成。